2,2,2-trifluoroethyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 281145
• Molecular Formular: C10H6ClF6NO2
• Molecular Mass: 321.6035592
• Monoisotopic Mass: 320.99912544
• SMILES: C(c1cc(NC(=O)OCC(F)(F)F)c(cc1)Cl)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C10H6ClF6NO2/c11-6-2-1-5(10(15,16)17)3-7(6)18-8(19)20-4-9(12,13)14/h1-3H,4H2,(H,18,19)
• InChIKey: VFBPWPPACWLHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-chloro-5-(trifluoromethyl)phenylcarbamate

Database IDs

• MDL Number: MFCD11099854
• PubChem SID: 180666676
• PubChem CID: 310687

CALCULATED PROPERTIES

• Acid pKa: 12.245402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2672367
• LogD (pH = 7.4): 4.267231
• Log P: 4.2672367
• Molar Refractivity: 58.7732 cm^3
• Polarizability: 20.934116 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.881

Product Information

• Purity: 95%